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Nov 28, 2024
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Update rdmft.h #5628

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37 changes: 18 additions & 19 deletions source/module_rdmft/rdmft.h
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,6 @@
#ifndef RDMFT_H
#define RDMFT_H


#include "module_parameter/parameter.h"
#include "module_hamilt_pw/hamilt_pwdft/global.h"
#include "module_psi/psi.h"
Expand Down Expand Up @@ -36,12 +35,10 @@
#include <vector>
#include <iomanip>



//! Reduced Density Matrix Functional Theory (RDMFT)
namespace rdmft
{


template <typename TK, typename TR>
class RDMFT
{
Expand All @@ -51,27 +48,34 @@ class RDMFT
~RDMFT();

const Parallel_Orbitals* ParaV = nullptr;

Parallel_2D para_Eij;
elecstate::ElecState* pelec = nullptr; // just to gain Ewald and this->pelec->pot
const K_Vectors* kv = nullptr; // update after ion step

//! obain Ewald and this->pelec->pot
elecstate::ElecState* pelec = nullptr;

//! update after ion step
const K_Vectors* kv = nullptr;

int nk_total = 0;
int nbands_total;
int nspin = 1;
std::string XC_func_rdmft;
double alpha_power = 0.656; // 0.656 for soilds, 0.525 for dissociation of H2, 0.55~0.58 for HEG

// natrual occupation numbers and wavefunction
//! 0.656 for soilds, 0.525 for dissociation of H2, 0.55~0.58 for HEG
double alpha_power = 0.656;

//! natrual occupation numbers and wavefunction
ModuleBase::matrix occ_number;
psi::Psi<TK> wfc;
ModuleBase::matrix wg;
ModuleBase::matrix wk_fun_occNum;

// store the gradients of Etotal with respect to the natural occupation numbers and wfc respectively
//! gradients of total energy with respect to the natural occupation numbers and wfc
ModuleBase::matrix occNum_wfcHamiltWfc;
psi::Psi<TK> occNum_HamiltWfc;

// E_RDMFT[4] stores ETV, Ehartree, Exc, Etotal respectively
//! E_RDMFT[4] stores ETV, Ehartree, Exc, Etotal
double E_RDMFT[4] = {0.0};
double Etotal = 0.0;
// std::vector<double> E_RDMFT(4);
Expand All @@ -88,7 +92,7 @@ class RDMFT
// Or we can use rdmft_solver.wfc/occ_number directly when optimizing, so that the update_elec() function does not require parameters.
void update_elec(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in, const Charge* charge_in = nullptr);

//! get the gradient of total energy with respect to occupation number and wfc respectively
//! obtain the gradient of total energy with respect to occupation number and wfc
double cal_E_grad_wfc_occ_num();

void cal_Energy(const int cal_type = 1);
Expand Down Expand Up @@ -122,12 +126,14 @@ class RDMFT

private:

//! Hamiltonian matrices in real space
hamilt::HContainer<TR>* HR_TV = nullptr;
hamilt::HContainer<TR>* HR_hartree = nullptr;
hamilt::HContainer<TR>* HR_dft_XC = nullptr;
hamilt::HContainer<TR>* HR_exx_XC = nullptr;
// hamilt::HContainer<TR>* HR_local = nullptr;

//! Hamiltonian matrices in reciprocal space
hamilt::HS_Matrix_K<TK>* hsk_TV = nullptr;
hamilt::HS_Matrix_K<TK>* hsk_hartree = nullptr;
hamilt::HS_Matrix_K<TK>* hsk_dft_XC = nullptr;
Expand Down Expand Up @@ -175,7 +181,6 @@ class RDMFT
bool only_exx_type = false;
const int cal_E_type = 1; // cal_type = 2 just support XC-functional without exx


/****** these parameters are passed in from outside, don't need delete ******/
// GK and GG are used for multi-k grid integration and gamma only algorithms respectively
Gint_k* GK = nullptr;
Expand All @@ -189,13 +194,7 @@ class RDMFT
const ModuleBase::ComplexMatrix* sf = nullptr;
const LCAO_Orbitals* orb = nullptr;
const TwoCenterBundle* two_center_bundle = nullptr;


};



}


#endif
#endif
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